AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Omega-hydroxyceramide transacylase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q8N8W4

UPID:

PLPL1_HUMAN

Alternative names:

Patatin-like phospholipase domain-containing protein 1

Alternative UPACC:

Q8N8W4; A3RMU3; J3JS20; Q2A6N1; Q3SY95; Q3SY96; Q5R3L2

Background:

Omega-hydroxyceramide transacylase, also known as Patatin-like phospholipase domain-containing protein 1, plays a crucial role in skin barrier formation. It catalyzes the synthesis of omega-O-acylceramides, vital for the epidermis barrier function and keratinocyte differentiation. These lipids are essential for the biogenesis of lipid lamellae in the stratum corneum and the formation of the cornified lipid envelope.

Therapeutic significance:

The protein's involvement in autosomal recessive congenital ichthyosis highlights its therapeutic significance. Understanding the role of Omega-hydroxyceramide transacylase could open doors to potential therapeutic strategies for skin disorders characterized by abnormal scaling and barrier dysfunction.

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